4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline

C45H31ClN4 — CID 137437838

About 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline

4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline (PubChem CID 137437838) has the molecular formula C45H31ClN4 and a molecular weight of 663.22 g/mol. Its IUPAC name is 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline.

Molecular Properties

• Compound Name: 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline
• PubChem CID: 137437838
• Molecular Formula: C45H31ClN4
• Molecular Weight: 663.22 g/mol
• Exact Mass: 662.22
• IUPAC Name: 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline
• SMILES: CC1(C)c2ccccc2-c2cc3c(Cl)cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)nc3cc21
• InChI: InChI=1S/C45H31ClN4/c1-45(2)37-22-10-9-21-34(37)35-25-36-39(46)27-40(47-41(36)26-38(35)45)31-18-12-20-33(24-31)44-49-42(29-15-7-4-8-16-29)48-43(50-44)32-19-11-17-30(23-32)28-13-5-3-6-14-28/h3-27H,1-2H3
• InChIKey: OJSSEDZXWOIWFZ-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.22
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline?

The IUPAC name of 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline (CID 137437838) is 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline.

What is the SMILES notation for 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline?

The canonical SMILES for 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline is CC1(C)c2ccccc2-c2cc3c(Cl)cc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccc7)c6)n5)c4)nc3cc21.

What is the InChIKey of 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline?

The InChIKey is OJSSEDZXWOIWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31ClN4/c1-45(2)37-22-10-9-21-34(37)35-25-36-39(46)27-40(47-41(36)26-38(35)45)31-18-12-20-33(24-31)44-49-42(29-15-7-4-8-16-29)48-43(50-44)32-19-11-17-30(23-32)28-13-5-3-6-14-28/h3-27H,1-2H3.

What are the key properties of 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline?

4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline has a molecular weight of 663.22 g/mol, XLogP of 11.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-10,10-dimethyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]indeno[1,2-g]quinoline is sourced from PubChem (CID 137437838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).